methyl 4-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)benzoate

• ChemBase ID: 214496
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C25H25NO6/c1-14-18-11-16-9-10-25(2,3)32-20(16)13-21(18)31-24(29)19(14)12-22(27)26-17-7-5-15(6-8-17)23(28)30-4/h5-8,11,13H,9-10,12H2,1-4H3,(H,26,27)
• InChIKey: OORPOUQTSWZPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)benzoate
• IUPAC Traditional name: methyl 4-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamido)benzoate

Database IDs

• PubChem SID: 164270406
• PubChem CID: 4967702

CALCULATED PROPERTIES

• Acid pKa: 10.949179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0643463
• LogD (pH = 7.4): 4.0642257
• Log P: 4.064348
• Molar Refractivity: 120.1875 cm^3
• Polarizability: 45.528587 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds